GENERAL INFO

Title: 000297929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.867063071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7431 -1.2981 1.7790 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3684 -77.1803 -88.2269 0.9451 -2.4901 3.7098

JOB |

Energies

Energy Value Units
SCF Done: -596.867129434 Eh
Zero-point correction 0.277740 Eh
Thermal correction to Energy 0.293411 Eh
Thermal correction to Enthalpy 0.294355 Eh
Thermal correction to Gibbs Free Energy 0.234228 Eh
Sum of electronic and zero-point Energies -596.589390 Eh
Sum of electronic and thermal Energies -596.573718 Eh
Sum of electronic and thermal Enthalpies -596.572774 Eh
Sum of electronic and thermal Free Energies -596.632901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7251 -1.1463 -1.8969 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4494 -76.6707 -88.8663 -0.6296 -2.5350 -2.7469

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